[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

C16H28F3NO5Si — CID 102013077

IUPAC[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C16H28F3NO5Si/c1-9-13(24-10(2)21)11(20-14(22)16(17,18)19)8-12(23-9)25-26(6,7)15(3,4)5/h9,11-13H,8H2,1-7H3,(H,20,22)/t9-,11+,12+,13+/m0/s1
InChIKeyYDADMHRWGWVZDX-WKSBVSIWSA-N
MW399.48 g/mol
LogP3.12
Rot. Bonds4

About [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate

[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (PubChem CID 102013077) has the molecular formula C16H28F3NO5Si and a molecular weight of 399.48 g/mol. Its IUPAC name is [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
PubChem CID102013077
Molecular FormulaC16H28F3NO5Si
Molecular Weight399.48 g/mol
Exact Mass399.17
IUPAC Name[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](C)O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1NC(=O)C(F)(F)F
InChIInChI=1S/C16H28F3NO5Si/c1-9-13(24-10(2)21)11(20-14(22)16(17,18)19)8-12(23-9)25-26(6,7)15(3,4)5/h9,11-13H,8H2,1-7H3,(H,20,22)/t9-,11+,12+,13+/m0/s1
InChIKeyYDADMHRWGWVZDX-WKSBVSIWSA-N
XLogP3.12
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate (CID 102013077) is [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](C)O[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1NC(=O)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
The InChIKey is YDADMHRWGWVZDX-WKSBVSIWSA-N. The full InChI is InChI=1S/C16H28F3NO5Si/c1-9-13(24-10(2)21)11(20-14(22)16(17,18)19)8-12(23-9)25-26(6,7)15(3,4)5/h9,11-13H,8H2,1-7H3,(H,20,22)/t9-,11+,12+,13+/m0/s1.
What are the key properties of [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate?
[(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate has a molecular weight of 399.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxan-3-yl] acetate is sourced from PubChem (CID 102013077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).